REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2zm6_1_P DATA FIRST_RESID 1 DATA SEQUENCE MVKIRLARFG SKHNPHYRIV VTDARRKRDG KYIEKIGYYD PRKTTPDWLK DATA SEQUENCE VDVERARYWL SVGAQPTDTA RRLLRQAGVF RQE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.282 176.300 -0.029 0.000 1.140 1 M CA 0.000 55.292 55.300 -0.014 0.000 0.988 1 M CB 0.000 32.596 32.600 -0.008 0.000 1.302 2 V N 5.547 125.432 119.914 -0.049 0.000 2.521 2 V HA 0.392 4.512 4.120 -0.000 0.000 0.286 2 V C -0.166 175.873 176.094 -0.092 0.000 1.034 2 V CA 0.607 62.852 62.300 -0.092 0.000 1.045 2 V CB 0.990 32.718 31.823 -0.159 0.000 0.974 2 V HN 0.920 nan 8.190 nan 0.000 0.480 3 K N 5.405 125.755 120.400 -0.083 0.000 2.416 3 K HA 0.619 4.939 4.320 -0.000 0.000 0.244 3 K C -0.814 175.734 176.600 -0.087 0.000 1.044 3 K CA -0.919 55.332 56.287 -0.060 0.000 0.972 3 K CB 1.741 34.224 32.500 -0.029 0.000 1.286 3 K HN 0.640 nan 8.250 nan 0.000 0.500 4 I N 3.064 123.609 120.570 -0.041 0.000 2.466 4 I HA 0.230 4.400 4.170 -0.000 0.000 0.279 4 I C -0.073 176.045 176.117 0.001 0.000 1.033 4 I CA -0.461 60.819 61.300 -0.033 0.000 1.123 4 I CB 0.909 38.913 38.000 0.007 0.000 1.237 4 I HN 0.555 nan 8.210 nan 0.000 0.460 5 R N 4.540 125.043 120.500 0.005 0.000 3.045 5 R HA 0.743 5.083 4.340 -0.000 0.000 0.245 5 R C -1.382 174.952 176.300 0.058 0.000 1.333 5 R CA -0.980 55.136 56.100 0.027 0.000 1.036 5 R CB 1.073 31.388 30.300 0.024 0.000 1.340 5 R HN 0.095 nan 8.270 nan 0.000 0.488 6 L N 0.195 121.461 121.223 0.071 0.000 2.454 6 L HA 0.664 5.004 4.340 -0.000 0.000 0.256 6 L C -0.117 176.898 176.870 0.241 0.000 1.136 6 L CA -0.220 54.712 54.840 0.153 0.000 0.804 6 L CB 1.215 43.271 42.059 -0.005 0.000 1.181 6 L HN 0.912 nan 8.230 nan 0.000 0.469 7 A N 0.659 123.736 122.820 0.428 0.000 2.437 7 A HA 0.596 4.916 4.320 -0.000 0.000 0.293 7 A C -0.703 177.043 177.584 0.271 0.000 1.038 7 A CA -0.766 51.458 52.037 0.311 0.000 0.708 7 A CB 1.090 20.291 19.000 0.335 0.000 1.251 7 A HN 0.430 nan 8.150 nan 0.000 0.409 8 R N 1.264 121.771 120.500 0.011 0.000 2.522 8 R HA 0.351 4.691 4.340 -0.000 0.000 0.284 8 R C -0.826 175.235 176.300 -0.397 0.000 1.032 8 R CA 0.311 56.293 56.100 -0.196 0.000 1.049 8 R CB -0.116 30.096 30.300 -0.146 0.000 0.956 8 R HN 0.772 nan 8.270 nan 0.000 0.422 9 F N -0.335 119.525 119.950 -0.150 0.000 3.020 9 F HA 0.171 4.698 4.527 -0.000 0.000 0.392 9 F C 1.507 177.280 175.800 -0.045 0.000 1.018 9 F CA 0.240 58.203 58.000 -0.060 0.000 1.045 9 F CB 0.158 39.145 39.000 -0.023 0.000 1.261 9 F HN 0.664 nan 8.300 nan 0.000 0.549 10 G N 0.509 109.351 108.800 0.070 0.000 2.830 10 G HA2 0.367 4.327 3.960 -0.000 0.000 0.172 10 G HA3 0.367 4.327 3.960 -0.000 0.000 0.172 10 G C 0.121 175.055 174.900 0.056 0.000 1.782 10 G CA 1.089 46.266 45.100 0.128 0.000 0.900 10 G HN 0.378 nan 8.290 nan 0.000 0.389 11 S N -2.654 113.035 115.700 -0.018 0.000 2.636 11 S HA 0.254 4.724 4.470 -0.000 0.000 0.266 11 S C -0.825 173.730 174.600 -0.075 0.000 1.116 11 S CA -0.669 57.512 58.200 -0.031 0.000 0.893 11 S CB 1.071 64.276 63.200 0.008 0.000 1.171 11 S HN 0.576 nan 8.310 nan 0.000 0.482 12 K N 1.226 121.569 120.400 -0.094 0.000 2.320 12 K HA -0.009 4.311 4.320 -0.000 0.000 0.273 12 K C -0.261 176.249 176.600 -0.149 0.000 1.146 12 K CA 0.707 56.871 56.287 -0.205 0.000 1.144 12 K CB -0.726 31.664 32.500 -0.184 0.000 0.878 12 K HN 0.726 nan 8.250 nan 0.000 0.458 13 H N 0.288 119.333 119.070 -0.042 0.000 3.642 13 H HA -0.183 4.373 4.556 -0.000 0.000 0.185 13 H C -0.603 174.677 175.328 -0.080 0.000 0.992 13 H CA 0.895 56.914 56.048 -0.049 0.000 1.216 13 H CB -1.237 28.506 29.762 -0.032 0.000 1.055 13 H HN 0.608 nan 8.280 nan 0.000 0.351 14 N N 1.383 120.072 118.700 -0.018 0.000 2.886 14 N HA 0.167 4.907 4.740 -0.000 0.000 0.285 14 N C -2.758 172.586 175.510 -0.277 0.000 1.706 14 N CA -1.529 51.453 53.050 -0.112 0.000 0.904 14 N CB 0.967 39.464 38.487 0.016 0.000 1.224 14 N HN 0.104 nan 8.380 nan 0.000 0.488 15 P HA 0.135 nan 4.420 nan 0.000 0.271 15 P C -0.999 175.886 177.300 -0.691 0.000 1.216 15 P CA 0.369 63.200 63.100 -0.449 0.000 0.771 15 P CB 0.800 32.329 31.700 -0.285 0.000 0.864 16 H N 2.467 121.288 119.070 -0.414 0.000 3.181 16 H HA 0.236 4.792 4.556 -0.000 0.000 0.331 16 H C -0.248 174.905 175.328 -0.292 0.000 0.988 16 H CA -0.191 55.707 56.048 -0.250 0.000 1.449 16 H CB 0.537 30.236 29.762 -0.105 0.000 1.749 16 H HN 0.386 nan 8.280 nan 0.000 0.501 17 Y N 1.293 121.669 120.300 0.127 0.000 2.344 17 Y HA 0.407 4.957 4.550 -0.000 0.000 0.330 17 Y C 1.014 177.069 175.900 0.258 0.000 1.330 17 Y CA -0.440 57.780 58.100 0.200 0.000 1.479 17 Y CB 1.259 39.806 38.460 0.147 0.000 1.428 17 Y HN 0.300 nan 8.280 nan 0.000 0.544 18 R N 1.392 122.187 120.500 0.493 0.000 2.713 18 R HA 0.361 4.701 4.340 -0.000 0.000 0.282 18 R C -1.886 174.530 176.300 0.193 0.000 1.472 18 R CA -0.417 55.858 56.100 0.291 0.000 1.060 18 R CB 0.395 30.813 30.300 0.196 0.000 1.237 18 R HN 0.642 nan 8.270 nan 0.000 0.484 19 I N 3.920 124.588 120.570 0.163 0.000 2.662 19 I HA 0.038 4.208 4.170 -0.000 0.000 0.285 19 I C 0.270 176.386 176.117 -0.003 0.000 1.161 19 I CA 0.609 61.961 61.300 0.088 0.000 1.415 19 I CB 0.845 38.889 38.000 0.073 0.000 1.385 19 I HN 0.235 nan 8.210 nan 0.000 0.552 20 V N 6.987 126.886 119.914 -0.025 0.000 3.181 20 V HA 0.569 4.689 4.120 -0.000 0.000 0.307 20 V C -1.229 174.833 176.094 -0.052 0.000 1.310 20 V CA -0.592 61.655 62.300 -0.089 0.000 1.067 20 V CB 2.897 34.544 31.823 -0.293 0.000 1.081 20 V HN 0.267 nan 8.190 nan 0.000 0.453 21 V N 1.823 121.693 119.914 -0.074 0.000 2.588 21 V HA 0.862 4.982 4.120 -0.000 0.000 0.304 21 V C -0.289 175.710 176.094 -0.158 0.000 1.042 21 V CA 0.205 62.366 62.300 -0.231 0.000 0.877 21 V CB 1.699 33.151 31.823 -0.619 0.000 0.996 21 V HN 1.103 nan 8.190 nan 0.000 0.425 22 T N 2.359 116.821 114.554 -0.153 0.000 2.786 22 T HA 0.280 4.630 4.350 -0.000 0.000 0.316 22 T C -1.681 172.968 174.700 -0.085 0.000 1.503 22 T CA -0.600 61.455 62.100 -0.075 0.000 1.019 22 T CB 1.738 70.630 68.868 0.041 0.000 1.415 22 T HN 0.781 nan 8.240 nan 0.000 0.496 23 D N 1.631 121.998 120.400 -0.055 0.000 2.417 23 D HA 0.526 5.166 4.640 -0.000 0.000 0.250 23 D C 1.502 177.788 176.300 -0.024 0.000 1.166 23 D CA 0.764 54.738 54.000 -0.043 0.000 0.881 23 D CB 1.074 41.859 40.800 -0.025 0.000 1.164 23 D HN 0.751 nan 8.370 nan 0.000 0.467 24 A N 5.249 128.053 122.820 -0.025 0.000 1.900 24 A HA -0.372 3.948 4.320 -0.000 0.000 0.225 24 A C 1.970 179.552 177.584 -0.004 0.000 1.414 24 A CA 2.224 54.253 52.037 -0.013 0.000 0.702 24 A CB -0.712 18.281 19.000 -0.011 0.000 0.845 24 A HN 0.839 nan 8.150 nan 0.000 0.478 25 R N -0.608 119.890 120.500 -0.003 0.000 2.371 25 R HA -0.084 4.256 4.340 -0.000 0.000 0.226 25 R C 1.363 177.666 176.300 0.004 0.000 1.132 25 R CA 0.905 57.005 56.100 0.000 0.000 1.027 25 R CB -0.410 29.889 30.300 -0.000 0.000 0.848 25 R HN 0.541 nan 8.270 nan 0.000 0.479 26 R N 1.449 121.954 120.500 0.008 0.000 2.580 26 R HA 0.145 4.485 4.340 -0.000 0.000 0.267 26 R C -0.063 176.248 176.300 0.018 0.000 1.125 26 R CA -0.341 55.768 56.100 0.015 0.000 1.188 26 R CB 0.680 30.995 30.300 0.025 0.000 1.155 26 R HN -0.079 nan 8.270 nan 0.000 0.586 27 K N 0.796 121.208 120.400 0.019 0.000 2.149 27 K HA 0.039 4.359 4.320 -0.000 0.000 0.245 27 K C 1.161 177.777 176.600 0.027 0.000 1.024 27 K CA -0.338 55.958 56.287 0.015 0.000 0.899 27 K CB 0.540 33.043 32.500 0.005 0.000 1.038 27 K HN 0.472 nan 8.250 nan 0.000 0.496 28 R N 1.052 121.562 120.500 0.017 0.000 2.096 28 R HA -0.171 4.169 4.340 -0.000 0.000 0.229 28 R C 0.151 176.464 176.300 0.021 0.000 1.134 28 R CA 2.041 58.157 56.100 0.027 0.000 0.917 28 R CB -0.197 30.112 30.300 0.016 0.000 0.832 28 R HN 0.570 nan 8.270 nan 0.000 0.430 29 D N 0.560 120.936 120.400 -0.039 0.000 2.504 29 D HA 0.172 4.812 4.640 -0.000 0.000 0.243 29 D C -0.035 176.258 176.300 -0.011 0.000 1.203 29 D CA 0.360 54.298 54.000 -0.102 0.000 0.847 29 D CB 0.360 41.028 40.800 -0.219 0.000 0.973 29 D HN 0.406 nan 8.370 nan 0.000 0.490 30 G N -0.256 108.573 108.800 0.048 0.000 2.552 30 G HA2 0.204 4.164 3.960 -0.000 0.000 0.324 30 G HA3 0.204 4.164 3.960 -0.000 0.000 0.324 30 G C -0.259 174.690 174.900 0.082 0.000 1.217 30 G CA -0.897 44.232 45.100 0.048 0.000 0.989 30 G HN 0.007 nan 8.290 nan 0.000 0.490 31 K N 0.771 121.179 120.400 0.014 0.000 2.321 31 K HA -0.047 4.273 4.320 -0.000 0.000 0.266 31 K C -0.110 176.505 176.600 0.025 0.000 1.215 31 K CA 0.081 56.339 56.287 -0.049 0.000 1.225 31 K CB -0.415 32.049 32.500 -0.061 0.000 0.827 31 K HN 0.481 nan 8.250 nan 0.000 0.478 32 Y N 2.332 122.668 120.300 0.060 0.000 2.286 32 Y HA 0.273 4.822 4.550 -0.000 0.000 0.347 32 Y C 1.109 177.032 175.900 0.039 0.000 1.351 32 Y CA -0.937 57.192 58.100 0.049 0.000 1.640 32 Y CB 0.345 38.855 38.460 0.082 0.000 1.560 32 Y HN 0.276 nan 8.280 nan 0.000 0.574 33 I N -1.029 119.728 120.570 0.313 0.000 2.900 33 I HA 0.162 4.332 4.170 -0.000 0.000 0.251 33 I C -0.105 176.202 176.117 0.316 0.000 1.102 33 I CA 0.382 61.806 61.300 0.206 0.000 1.457 33 I CB 0.301 38.340 38.000 0.065 0.000 1.285 33 I HN 0.664 nan 8.210 nan 0.000 0.459 34 E N 2.041 122.455 120.200 0.357 0.000 2.343 34 E HA 0.173 4.523 4.350 -0.000 0.000 0.260 34 E C -0.538 176.217 176.600 0.259 0.000 0.908 34 E CA -0.641 55.980 56.400 0.368 0.000 0.814 34 E CB 1.032 31.024 29.700 0.486 0.000 1.302 34 E HN 0.018 nan 8.360 nan 0.000 0.408 35 K N 5.789 126.306 120.400 0.196 0.000 2.412 35 K HA 0.124 4.444 4.320 -0.000 0.000 0.284 35 K C 0.049 176.677 176.600 0.046 0.000 1.046 35 K CA -0.012 56.245 56.287 -0.051 0.000 0.999 35 K CB 0.181 32.662 32.500 -0.032 0.000 0.941 35 K HN 0.695 nan 8.250 nan 0.000 0.474 36 I N 1.371 121.959 120.570 0.029 0.000 3.061 36 I HA 0.472 4.642 4.170 -0.000 0.000 0.341 36 I C -0.122 175.992 176.117 -0.005 0.000 1.457 36 I CA -0.576 60.749 61.300 0.043 0.000 0.921 36 I CB 0.913 38.973 38.000 0.100 0.000 1.845 36 I HN 0.761 nan 8.210 nan 0.000 0.535 37 G N 1.827 110.617 108.800 -0.017 0.000 2.428 37 G HA2 0.120 4.080 3.960 -0.000 0.000 0.681 37 G HA3 0.120 4.080 3.960 -0.000 0.000 0.681 37 G C -1.421 173.483 174.900 0.006 0.000 1.340 37 G CA -0.637 44.386 45.100 -0.128 0.000 0.915 37 G HN 0.603 nan 8.290 nan 0.000 0.645 38 Y N -1.264 119.078 120.300 0.070 0.000 2.553 38 Y HA 0.865 5.415 4.550 -0.000 0.000 0.347 38 Y C -0.709 175.331 175.900 0.233 0.000 1.019 38 Y CA -2.087 56.086 58.100 0.121 0.000 1.032 38 Y CB 1.751 40.240 38.460 0.049 0.000 1.284 38 Y HN 1.335 nan 8.280 nan 0.000 0.466 39 Y N 1.446 121.970 120.300 0.373 0.000 2.442 39 Y HA 0.565 5.115 4.550 -0.000 0.000 0.344 39 Y C -1.863 174.322 175.900 0.474 0.000 0.976 39 Y CA -2.079 56.238 58.100 0.362 0.000 1.040 39 Y CB 2.122 40.744 38.460 0.269 0.000 1.228 39 Y HN 0.809 nan 8.280 nan 0.000 0.451 40 D N 7.911 128.327 120.400 0.027 0.000 2.427 40 D HA 0.425 5.065 4.640 -0.000 0.000 0.226 40 D C -2.263 173.826 176.300 -0.351 0.000 1.076 40 D CA -2.573 51.386 54.000 -0.068 0.000 0.849 40 D CB 2.069 43.053 40.800 0.306 0.000 1.052 40 D HN 0.333 nan 8.370 nan 0.000 0.515 41 P HA -0.199 nan 4.420 nan 0.000 0.213 41 P C 1.069 178.332 177.300 -0.062 0.000 1.176 41 P CA 1.477 64.467 63.100 -0.184 0.000 0.919 41 P CB 0.166 31.856 31.700 -0.016 0.000 0.791 42 R N -0.573 119.864 120.500 -0.104 0.000 2.193 42 R HA -0.051 4.289 4.340 -0.000 0.000 0.229 42 R C 0.425 176.654 176.300 -0.118 0.000 1.110 42 R CA 0.675 56.718 56.100 -0.096 0.000 0.988 42 R CB -0.682 29.562 30.300 -0.093 0.000 0.871 42 R HN 0.230 nan 8.270 nan 0.000 0.458 43 K N 0.171 120.516 120.400 -0.092 0.000 3.393 43 K HA -0.146 4.174 4.320 -0.000 0.000 0.272 43 K C 0.633 177.232 176.600 -0.001 0.000 1.004 43 K CA 0.750 56.953 56.287 -0.140 0.000 0.764 43 K CB -1.489 30.567 32.500 -0.739 0.000 1.373 43 K HN 0.429 nan 8.250 nan 0.000 0.458 44 T N -3.346 111.270 114.554 0.104 0.000 3.014 44 T HA -0.075 4.275 4.350 -0.000 0.000 0.263 44 T C 1.114 175.898 174.700 0.140 0.000 1.078 44 T CA 1.055 63.217 62.100 0.103 0.000 1.135 44 T CB -0.108 68.829 68.868 0.114 0.000 0.895 44 T HN 0.525 nan 8.240 nan 0.000 0.480 45 T N -0.122 114.560 114.554 0.213 0.000 2.895 45 T HA 0.451 4.801 4.350 -0.000 0.000 0.283 45 T C -2.060 172.828 174.700 0.314 0.000 1.014 45 T CA -2.135 60.092 62.100 0.213 0.000 1.037 45 T CB 2.121 71.100 68.868 0.185 0.000 1.006 45 T HN -0.159 nan 8.240 nan 0.000 0.468 46 P HA 0.004 nan 4.420 nan 0.000 0.225 46 P C -0.144 177.256 177.300 0.167 0.000 1.148 46 P CA 0.770 64.013 63.100 0.238 0.000 0.779 46 P CB 0.107 31.887 31.700 0.133 0.000 0.780 47 D N 0.397 120.884 120.400 0.144 0.000 2.970 47 D HA 0.053 4.693 4.640 -0.000 0.000 0.282 47 D C 0.771 177.147 176.300 0.126 0.000 1.291 47 D CA -0.376 53.646 54.000 0.037 0.000 0.967 47 D CB -0.585 40.257 40.800 0.070 0.000 1.017 47 D HN 0.413 nan 8.370 nan 0.000 0.512 48 W N 1.482 122.879 121.300 0.162 0.000 3.447 48 W HA 0.408 5.068 4.660 -0.000 0.000 0.348 48 W C -0.570 176.114 176.519 0.275 0.000 1.220 48 W CA -0.638 56.839 57.345 0.220 0.000 1.809 48 W CB -0.182 29.399 29.460 0.202 0.000 1.040 48 W HN -0.009 nan 8.180 nan 0.000 0.735 49 L N 1.293 122.457 121.223 -0.098 0.000 3.481 49 L HA 0.371 4.711 4.340 -0.000 0.000 0.267 49 L C -1.521 175.154 176.870 -0.326 0.000 0.972 49 L CA -0.825 53.931 54.840 -0.140 0.000 1.150 49 L CB 0.779 42.724 42.059 -0.190 0.000 1.902 49 L HN -0.014 nan 8.230 nan 0.000 0.561 50 K N 3.264 123.403 120.400 -0.436 0.000 2.444 50 K HA 0.886 5.206 4.320 -0.000 0.000 0.252 50 K C -0.722 175.690 176.600 -0.313 0.000 0.993 50 K CA -0.774 55.260 56.287 -0.422 0.000 0.847 50 K CB 2.882 35.033 32.500 -0.581 0.000 1.340 50 K HN 0.353 nan 8.250 nan 0.000 0.446 51 V N -0.687 119.099 119.914 -0.213 0.000 3.474 51 V HA -0.020 4.100 4.120 -0.000 0.000 0.195 51 V C -0.860 175.177 176.094 -0.095 0.000 1.431 51 V CA -0.018 62.199 62.300 -0.138 0.000 1.268 51 V CB 0.278 32.036 31.823 -0.108 0.000 1.195 51 V HN 0.921 nan 8.190 nan 0.000 0.542 52 D N 0.835 121.181 120.400 -0.090 0.000 2.872 52 D HA -0.135 4.505 4.640 -0.000 0.000 0.248 52 D C 1.204 177.464 176.300 -0.067 0.000 1.104 52 D CA 0.838 54.796 54.000 -0.070 0.000 0.784 52 D CB -0.694 40.071 40.800 -0.057 0.000 1.036 52 D HN 0.567 nan 8.370 nan 0.000 0.426 53 V N -1.074 118.795 119.914 -0.076 0.000 2.363 53 V HA -0.361 3.759 4.120 -0.000 0.000 0.254 53 V C 2.088 178.131 176.094 -0.084 0.000 1.074 53 V CA 2.249 64.496 62.300 -0.088 0.000 1.069 53 V CB -0.407 31.365 31.823 -0.084 0.000 0.659 53 V HN 0.412 nan 8.190 nan 0.000 0.455 54 E N -0.009 120.148 120.200 -0.073 0.000 2.097 54 E HA -0.231 4.119 4.350 -0.000 0.000 0.196 54 E C 2.498 179.048 176.600 -0.084 0.000 1.000 54 E CA 1.783 58.140 56.400 -0.072 0.000 0.804 54 E CB -0.214 29.445 29.700 -0.068 0.000 0.740 54 E HN 0.572 nan 8.360 nan 0.000 0.454 55 R N -0.200 120.243 120.500 -0.095 0.000 2.127 55 R HA 0.078 4.418 4.340 -0.000 0.000 0.217 55 R C 2.299 178.542 176.300 -0.096 0.000 1.074 55 R CA 0.748 56.761 56.100 -0.145 0.000 0.991 55 R CB -0.229 29.981 30.300 -0.151 0.000 0.895 55 R HN 0.095 nan 8.270 nan 0.000 0.450 56 A N 1.802 124.605 122.820 -0.028 0.000 1.884 56 A HA -0.234 4.086 4.320 -0.000 0.000 0.219 56 A C 2.155 179.733 177.584 -0.010 0.000 1.197 56 A CA 1.540 53.590 52.037 0.021 0.000 0.637 56 A CB -0.526 18.431 19.000 -0.070 0.000 0.827 56 A HN 0.258 nan 8.150 nan 0.000 0.450 57 R N -2.240 118.210 120.500 -0.082 0.000 2.117 57 R HA -0.209 4.131 4.340 -0.000 0.000 0.243 57 R C 2.122 178.388 176.300 -0.056 0.000 1.143 57 R CA 1.736 57.781 56.100 -0.093 0.000 0.968 57 R CB -0.690 29.554 30.300 -0.093 0.000 0.863 57 R HN 0.752 nan 8.270 nan 0.000 0.444 58 Y N 0.473 120.650 120.300 -0.204 0.000 2.014 58 Y HA -0.350 4.200 4.550 -0.000 0.000 0.270 58 Y C 2.123 177.942 175.900 -0.136 0.000 1.145 58 Y CA 1.803 59.733 58.100 -0.284 0.000 1.106 58 Y CB -0.658 37.438 38.460 -0.607 0.000 0.968 58 Y HN 0.056 nan 8.280 nan 0.000 0.484 59 W N 0.405 121.788 121.300 0.139 0.000 2.285 59 W HA -0.371 4.289 4.660 -0.000 0.000 0.333 59 W C 2.432 178.903 176.519 -0.080 0.000 1.290 59 W CA 1.340 58.710 57.345 0.043 0.000 1.234 59 W CB -0.971 28.553 29.460 0.107 0.000 1.154 59 W HN 0.160 nan 8.180 nan 0.000 0.463 60 L N 0.223 121.573 121.223 0.211 0.000 2.021 60 L HA -0.362 3.978 4.340 -0.000 0.000 0.215 60 L C 2.687 179.575 176.870 0.031 0.000 1.074 60 L CA 1.738 56.635 54.840 0.093 0.000 0.760 60 L CB -1.670 40.406 42.059 0.028 0.000 0.889 60 L HN 0.112 nan 8.230 nan 0.000 0.433 61 S N 0.141 115.816 115.700 -0.042 0.000 2.359 61 S HA -0.198 4.272 4.470 -0.000 0.000 0.222 61 S C 1.911 176.445 174.600 -0.110 0.000 1.038 61 S CA 1.977 60.116 58.200 -0.101 0.000 1.051 61 S CB -0.558 62.528 63.200 -0.189 0.000 0.944 61 S HN 0.178 nan 8.310 nan 0.000 0.433 62 V N 1.269 121.074 119.914 -0.182 0.000 2.867 62 V HA 0.191 4.311 4.120 -0.000 0.000 0.260 62 V C 1.381 177.480 176.094 0.008 0.000 1.099 62 V CA 0.814 63.045 62.300 -0.115 0.000 1.122 62 V CB -1.489 30.255 31.823 -0.131 0.000 0.708 62 V HN 0.972 nan 8.190 nan 0.000 0.490 63 G N -0.029 108.793 108.800 0.036 0.000 2.826 63 G HA2 0.332 4.292 3.960 -0.000 0.000 0.623 63 G HA3 0.332 4.292 3.960 -0.000 0.000 0.623 63 G C -0.434 174.497 174.900 0.053 0.000 1.127 63 G CA -0.238 44.887 45.100 0.043 0.000 1.165 63 G HN 1.211 nan 8.290 nan 0.000 0.504 64 A N 2.051 124.907 122.820 0.060 0.000 3.005 64 A HA 0.707 5.027 4.320 -0.000 0.000 0.308 64 A C 0.092 177.695 177.584 0.032 0.000 1.173 64 A CA -0.353 51.699 52.037 0.025 0.000 0.796 64 A CB 0.791 19.799 19.000 0.012 0.000 1.325 64 A HN 0.869 nan 8.150 nan 0.000 0.467 65 Q N 2.617 122.432 119.800 0.026 0.000 2.262 65 Q HA 0.175 4.515 4.340 -0.000 0.000 0.298 65 Q C -2.136 173.882 176.000 0.030 0.000 1.083 65 Q CA 0.050 55.875 55.803 0.036 0.000 0.962 65 Q CB 0.524 29.275 28.738 0.022 0.000 1.104 65 Q HN 0.548 nan 8.270 nan 0.000 0.376 66 P HA 0.148 nan 4.420 nan 0.000 0.282 66 P C -0.713 176.611 177.300 0.041 0.000 1.259 66 P CA -0.558 62.576 63.100 0.058 0.000 0.826 66 P CB 1.197 32.966 31.700 0.116 0.000 1.064 67 T N 1.436 116.007 114.554 0.028 0.000 2.898 67 T HA 0.016 4.366 4.350 -0.000 0.000 0.301 67 T C 1.346 176.053 174.700 0.013 0.000 1.049 67 T CA 0.043 62.151 62.100 0.014 0.000 1.095 67 T CB 0.027 68.898 68.868 0.004 0.000 0.976 67 T HN 0.396 nan 8.240 nan 0.000 0.539 68 D N 1.849 122.249 120.400 -0.000 0.000 2.108 68 D HA -0.130 4.510 4.640 -0.000 0.000 0.190 68 D C 2.105 178.396 176.300 -0.015 0.000 0.995 68 D CA 1.762 55.757 54.000 -0.010 0.000 0.834 68 D CB -0.200 40.591 40.800 -0.015 0.000 0.967 68 D HN 0.544 nan 8.370 nan 0.000 0.446 69 T N 1.441 115.982 114.554 -0.022 0.000 2.684 69 T HA -0.135 4.215 4.350 -0.000 0.000 0.267 69 T C 2.073 176.752 174.700 -0.034 0.000 1.036 69 T CA 1.570 63.648 62.100 -0.037 0.000 1.148 69 T CB -0.416 68.423 68.868 -0.048 0.000 0.863 69 T HN 0.229 nan 8.240 nan 0.000 0.436 70 A N 2.127 124.940 122.820 -0.012 0.000 1.869 70 A HA -0.262 4.058 4.320 -0.000 0.000 0.218 70 A C 2.280 179.886 177.584 0.037 0.000 1.203 70 A CA 2.375 54.419 52.037 0.012 0.000 0.638 70 A CB -0.894 18.122 19.000 0.028 0.000 0.831 70 A HN 0.465 nan 8.150 nan 0.000 0.450 71 R N -0.507 120.032 120.500 0.064 0.000 2.133 71 R HA -0.263 4.077 4.340 -0.000 0.000 0.245 71 R C 2.496 178.853 176.300 0.095 0.000 1.137 71 R CA 2.219 58.396 56.100 0.128 0.000 0.947 71 R CB -0.431 29.910 30.300 0.068 0.000 0.865 71 R HN 0.608 nan 8.270 nan 0.000 0.437 72 R N 0.558 121.065 120.500 0.013 0.000 2.140 72 R HA -0.202 4.138 4.340 -0.000 0.000 0.250 72 R C 2.256 178.548 176.300 -0.012 0.000 1.150 72 R CA 2.136 58.226 56.100 -0.016 0.000 0.966 72 R CB -0.426 29.846 30.300 -0.046 0.000 0.869 72 R HN 0.377 nan 8.270 nan 0.000 0.445 73 L N 0.414 121.615 121.223 -0.037 0.000 2.109 73 L HA -0.134 4.206 4.340 -0.000 0.000 0.207 73 L C 2.521 179.393 176.870 0.005 0.000 1.086 73 L CA 0.752 55.553 54.840 -0.066 0.000 0.760 73 L CB -0.333 41.650 42.059 -0.127 0.000 0.910 73 L HN 0.281 nan 8.230 nan 0.000 0.437 74 L N -0.478 120.791 121.223 0.077 0.000 2.131 74 L HA -0.197 4.143 4.340 -0.000 0.000 0.210 74 L C 2.807 179.805 176.870 0.213 0.000 1.092 74 L CA 1.293 56.204 54.840 0.118 0.000 0.759 74 L CB -0.530 41.623 42.059 0.156 0.000 0.903 74 L HN 0.294 nan 8.230 nan 0.000 0.435 75 R N -0.435 120.222 120.500 0.262 0.000 2.075 75 R HA -0.159 4.181 4.340 -0.000 0.000 0.232 75 R C 2.290 178.651 176.300 0.100 0.000 1.126 75 R CA 1.111 57.339 56.100 0.213 0.000 0.963 75 R CB -0.204 30.128 30.300 0.053 0.000 0.858 75 R HN 0.456 nan 8.270 nan 0.000 0.435 76 Q N -0.159 119.668 119.800 0.045 0.000 2.124 76 Q HA -0.109 4.231 4.340 -0.000 0.000 0.202 76 Q C 1.974 177.964 176.000 -0.017 0.000 0.977 76 Q CA 1.521 57.329 55.803 0.007 0.000 0.850 76 Q CB -0.023 28.708 28.738 -0.012 0.000 0.901 76 Q HN 0.342 nan 8.270 nan 0.000 0.429 77 A N -0.150 122.657 122.820 -0.021 0.000 2.119 77 A HA 0.144 4.464 4.320 -0.000 0.000 0.217 77 A C 1.392 178.962 177.584 -0.023 0.000 1.153 77 A CA 1.039 53.046 52.037 -0.049 0.000 0.692 77 A CB -0.283 18.678 19.000 -0.065 0.000 0.799 77 A HN 0.476 nan 8.150 nan 0.000 0.458 78 G N -1.509 107.307 108.800 0.027 0.000 2.204 78 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.244 78 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.244 78 G C 0.677 175.592 174.900 0.026 0.000 1.062 78 G CA 0.290 45.415 45.100 0.042 0.000 0.798 78 G HN 0.566 nan 8.290 nan 0.000 0.496 79 V N -0.924 119.004 119.914 0.023 0.000 2.427 79 V HA -0.014 4.106 4.120 -0.000 0.000 0.248 79 V C 2.066 178.018 176.094 -0.237 0.000 1.051 79 V CA 2.452 64.638 62.300 -0.190 0.000 1.048 79 V CB -0.452 31.127 31.823 -0.406 0.000 0.666 79 V HN 0.504 nan 8.190 nan 0.000 0.456 80 F N -1.133 118.812 119.950 -0.008 0.000 2.661 80 F HA 0.390 4.917 4.527 -0.000 0.000 0.306 80 F C 1.109 176.904 175.800 -0.008 0.000 1.094 80 F CA -0.795 57.202 58.000 -0.006 0.000 1.254 80 F CB -0.246 38.751 39.000 -0.004 0.000 1.040 80 F HN -0.145 nan 8.300 nan 0.000 0.562 81 R N 3.302 123.904 120.500 0.170 0.000 2.457 81 R HA 0.047 4.387 4.340 -0.000 0.000 0.335 81 R C -0.150 176.186 176.300 0.061 0.000 1.003 81 R CA 0.036 56.192 56.100 0.092 0.000 1.003 81 R CB -0.033 30.302 30.300 0.059 0.000 0.950 81 R HN 0.401 nan 8.270 nan 0.000 0.428 82 Q N 3.428 123.262 119.800 0.056 0.000 2.509 82 Q HA 0.273 4.613 4.340 -0.000 0.000 0.230 82 Q C -0.877 175.137 176.000 0.023 0.000 1.089 82 Q CA -0.676 55.149 55.803 0.037 0.000 0.901 82 Q CB 1.565 30.328 28.738 0.041 0.000 1.208 82 Q HN 0.388 nan 8.270 nan 0.000 0.529 83 E N 0.000 120.210 120.200 0.017 0.000 2.725 83 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 83 E CA 0.000 56.407 56.400 0.011 0.000 0.976 83 E CB 0.000 29.706 29.700 0.010 0.000 0.812 83 E HN 0.000 nan 8.360 nan 0.000 0.440